(6a,6b,8a,11,12,14b-hexamethyl-4-methylidene-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate

Details

• Internal ID: 1f7673f2-5b85-4c77-a4fa-d502937c0087
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (6a,6b,8a,11,12,14b-hexamethyl-4-methylidene-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate
• InChI: InChI=1S/C31H48O2/c1-19-11-14-28(5)17-18-30(7)24(27(28)20(19)2)9-10-26-29(6)15-13-25(33-22(4)32)21(3)23(29)12-16-31(26,30)8/h9,19-20,23,25-27H,3,10-18H2,1-2,4-8H3
• InChI Key: QFVYMCKBYLTKIS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₂
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.365430770 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 8.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5166	51.66%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6142	61.42%
OATP2B1 inhibitior	-	0.7175	71.75%
OATP1B1 inhibitior	+	0.8570	85.70%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7221	72.21%
P-glycoprotein inhibitior	+	0.6047	60.47%
P-glycoprotein substrate	-	0.7151	71.51%
CYP3A4 substrate	+	0.6916	69.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.6722	67.22%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	+	0.6989	69.89%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.7434	74.34%
CYP2C8 inhibition	+	0.5774	57.74%
CYP inhibitory promiscuity	-	0.8730	87.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Warning	0.4761	47.61%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9152	91.52%
Skin irritation	+	0.5144	51.44%
Skin corrosion	-	0.9837	98.37%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7230	72.30%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6209	62.09%
skin sensitisation	+	0.5729	57.29%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5783	57.83%
Acute Oral Toxicity (c)	III	0.9140	91.40%
Estrogen receptor binding	+	0.7347	73.47%
Androgen receptor binding	+	0.7232	72.32%
Thyroid receptor binding	+	0.6961	69.61%
Glucocorticoid receptor binding	+	0.7514	75.14%
Aromatase binding	+	0.6683	66.83%
PPAR gamma	+	0.6671	66.71%
Honey bee toxicity	-	0.7674	76.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5195	51.95%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.56%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.10%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.07%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.40%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.57%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.32%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.18%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.08%	94.33%

Plants that contains it

• Alstonia scholaris

Cross-Links

• PubChem: 162843014
• LOTUS: LTS0104695
• wikiData: Q105219812